(S)-alpha-(Chloromethyl)-2,4-dichlorobenzyl alcohol

Introduction

CAS No. :	126534-31-4	MDL No. :	MFCD07776655
Formula :	C8H7Cl3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHEPANNURIQWRM-MRVPVSSYSA-N
M.W :	225.50	Pubchem ID :	5324672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.19
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.109 mg/ml ; 0.000483 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.222 mg/ml ; 0.000986 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0167 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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